(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine (PubChem CID 129153675) has the molecular formula C28H35Cl2N3O3S and a molecular weight of 564.58 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine.

Molecular Properties

Compound Name	(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine
PubChem CID	129153675
Molecular Formula	C28H35Cl2N3O3S
Molecular Weight	564.58 g/mol
Exact Mass	563.18
IUPAC Name	(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine
SMILES	C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CNS(=O)(=O)N(C)C)C2CC2)C1=O
InChI	InChI=1S/C28H35Cl2N3O3S/c1-5-15-28(2)17-24(21-7-6-8-23(30)16-21)26(20-11-13-22(29)14-12-20)33(27(28)34)25(19-9-10-19)18-31-37(35,36)32(3)4/h5-8,11-14,16,19,24-26,31H,1,9-10,15,17-18H2,2-4H3/t24-,25?,26-,28+/m1/s1
InChIKey	GMTVXSHPGSYBKE-WQFHROSPSA-N
XLogP	5.81
TPSA	69.72 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine (CID 129153675) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CNS(=O)(=O)N(C)C)C2CC2)C1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine?

The InChIKey is GMTVXSHPGSYBKE-WQFHROSPSA-N. The full InChI is InChI=1S/C28H35Cl2N3O3S/c1-5-15-28(2)17-24(21-7-6-8-23(30)16-21)26(20-11-13-22(29)14-12-20)33(27(28)34)25(19-9-10-19)18-31-37(35,36)32(3)4/h5-8,11-14,16,19,24-26,31H,1,9-10,15,17-18H2,2-4H3/t24-,25?,26-,28+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine has a molecular weight of 564.58 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine is sourced from PubChem (CID 129153675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).